Final Magnetic Moment0.036 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-1.798 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.088 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density6.11 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa(AgO2)2 + O2 + Pr2O3 |
Band Gap0.000 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinPmn21 [31] |
HallP 2ac 2 |
Point Groupmm2 |
Crystal Systemorthorhombic |
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 1 1> | 220.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 199.7 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 147.0 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 262.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 33.3 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 45.3 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 226.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 233.0 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 90.6 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 56.2 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 99.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 90.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 131.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 45.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 56.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 65.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 73.5 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 327.7 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 327.7 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 45.3 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 226.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 65.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 45.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 56.2 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 327.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 33.3 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 226.4 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 299.6 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 289.5 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 327.7 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 94.8 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 236.9 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 181.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 299.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 142.2 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 99.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 173.7 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 135.8 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 327.7 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 181.1 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 112.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 220.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 33.3 |
BN (mp-984) | <0 0 1> | <1 0 1> | 173.7 |
BN (mp-984) | <1 0 1> | <1 0 0> | 142.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 299.6 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 226.4 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 262.2 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 45.3 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 56.2 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
YTiO3 (mvc-14477) | 0.1412 | 0.058 | 3 |
DyTiO3 (mp-779599) | 0.1395 | 0.057 | 3 |
TbGaO3 (mp-756290) | 0.1343 | 0.047 | 3 |
DyGaO3 (mp-755612) | 0.1368 | 0.048 | 3 |
HoGaO3 (mp-755416) | 0.1433 | 0.050 | 3 |
Sm2MgIrO6 (mp-980108) | 0.1915 | 0.006 | 4 |
Tb2MnNiO6 (mp-645135) | 0.1906 | 0.000 | 4 |
Y2MnNiO6 (mp-19192) | 0.1854 | 0.000 | 4 |
CaPr(MoO3)2 (mvc-9656) | 0.1775 | 0.000 | 4 |
CaPr(SnO3)2 (mvc-9344) | 0.1851 | 0.132 | 4 |
Al2O3 (mp-642363) | 0.5336 | 0.280 | 2 |
Cr3C2 (mp-570112) | 0.5912 | 0.030 | 2 |
Ga2O3 (mp-13134) | 0.6225 | 0.284 | 2 |
CoSb3 (mp-1317) | 0.6480 | 0.000 | 2 |
Fe2O3 (mp-1078361) | 0.6167 | 0.704 | 2 |
LiLaNdSbO6 (mp-776091) | 0.2823 | 0.006 | 5 |
CaLaFeSbO6 (mvc-8959) | 0.2939 | 0.001 | 5 |
CaLaFeBiO6 (mvc-8967) | 0.2725 | 0.057 | 5 |
CaLaFeAgO6 (mvc-8977) | 0.2661 | 0.054 | 5 |
CaLaMnRuO6 (mp-690556) | 0.2734 | 0.080 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Pr_3 Ag O |
Final Energy/Atom-5.5895 eV |
Corrected Energy-120.0347 eV
Uncorrected energy = -111.7907 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Corrected energy = -120.0347 eV
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Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)